Theoretical and machine learning exploration of electronic factors governing Ni-centered CO<sub>2</sub> reduction catalysts
Shitong Nie, Lin Tao, Honglei Yu, Davoud Dastan, Wensen Wang, Lili Hong, Lixiang Li, Baigang An, Yaqiong Su
Abstract
Carbon-based electrocatalysts are promising candidates for CO 2 reduction due to their intrinsic redox properties.
Topics & Concepts
CatalysisDensity functional theoryGibbs free energyGrapheneMaterials scienceAdsorptionNanotechnologyMolecular dynamicsReduction (mathematics)ChemistryChemical physicsScalabilityHydrogenComputer scienceElectronic structureMonolayerElectronic densityHydrogen productionEnergy storageProduct (mathematics)NickelDensity of statesComputational chemistryRedoxLimitingBiochemical engineeringProcess engineeringMachine Learning in Materials ScienceCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions